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63543-60-2 molecular structure
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(1R,2S,5S,13R,14S,19S)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicos-9-ene

ChemBase ID: 156893
Molecular Formular: C27H44
Molecular Mass: 368.63826
Monoisotopic Mass: 368.34430141
SMILES and InChIs

SMILES:
C[C@@]12CCCC1=C1CC[C@@H]3[C@]4(CCCC([C@@H]4CC[C@]3([C@@]1(CC2)C)C)(C)C)C
Canonical SMILES:
C[C@]12CCCC2=C2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCCC3(C)C
InChI:
InChI=1S/C27H44/c1-23(2)13-8-15-25(4)21(23)12-16-27(6)22(25)11-10-20-19-9-7-14-24(19,3)17-18-26(20,27)5/h21-22H,7-18H2,1-6H3/t21-,22+,24-,25-,26+,27+/m0/s1
InChIKey:
DQYRCOLJIFTLJT-DGMHDFATSA-N

Cite this record

CBID:156893 http://www.chembase.cn/molecule-156893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,5S,13R,14S,19S)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicos-9-ene
IUPAC Traditional name
(1R,2S,5S,13R,14S,19S)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicos-9-ene
Synonyms
17α-20,29,30-Trinorlup-13(18)-ene
22,29,30-Trisnorneohop-13(18)-ene solution
22,29,30-三去甲新何帕-13(18)-烯 溶液
CAS Number
63543-60-2
EC Number
208-759-1
MDL Number
MFCD02683736
PubChem SID
162251030
24850050
PubChem CID
16211351

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
16411 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211351 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.558659  LogD (pH = 7.4) 7.558659 
Log P 7.558659  Molar Refractivity 116.5005 cm3
Polarizability 46.66323 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
10.4 °F expand Show data source
-12 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1262 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-38-50/53-65-67 expand Show data source
Safety Statements
9-16-29-33-60-61-62 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H304-H315-H336-H410 expand Show data source
GHS Precautionary statements
P210-P261-P273-P301 + P310-P331-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1262 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC/MS) expand Show data source
Concentration
0.05 mg/mL in isooctane expand Show data source
Grade
analytical standard expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C27H44 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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